WAY-356686 - 10mM in DMSO , CAS No.330461-34-2

CAS: 330461-34-2 Cat. No.: W423374 Fórmula: C₂₀H₂₃ClN₂O₃S Peso molecular: 406.9 PubChem CID: 1079083

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

against hbv infection;

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

3.776

Recuento HBD

1

Enlace rotable

5

Nombres e identificadores

Pubchem Sid

528768058

Sonrisas canónicas

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCC3=CC=CC=C3)Cl

IUPAC Name

3-(azepan-1-ylsulfonyl)-N-benzyl-4-chlorobenzamide

InChIKey

PBAWFYZFSXYUOS-UHFFFAOYSA-N

INCHI

1S/C20H23ClN2O3S/c21-18-11-10-17(20(24)22-15-16-8-4-3-5-9-16)14-19(18)27(25,26)23-12-6-1-2-7-13-23/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,22,24)

Isómeros SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCC3=CC=CC=C3)Cl

PubChem CID

1079083

Peso molecular

406.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: 4-halobenzoic acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Azepanes Chlorobenzenes Organosulfonamides Aryl chlorides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylbenzamide - Benzenesulfonamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Azepane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 406.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 406.112 Da
• Monoisotopic Mass: 406.112 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 579.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1